Navigation

HEAS Data Platform · Materials Science Database

RbPr2(PuTe2)3

Alexandria ALEX

Alex-ID: agm004612640 · Space group: C2/m (#12)

Basic Information

Formula
RbPr2(PuTe2)3
Alex-ID
agm004612640
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.04
ų
Cell a
4.5020
Å
Cell b
9.2752
Å
Cell c
10.2086
Å
α angle
102.73
°
β angle
102.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPr2(PuTe2)3
Rb
1.00 · 8.3%
Pr
2.00 · 16.7%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-1.1804
eV/atom
Corrected total energy
-86.5462
eV
Raw total energy
-86.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.7536
Total magnetisation
6.0395
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrPu2Te3 RbPrTe2 PuTe

Computed at

2022-06-29 00:59:54.489414

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004612640).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004612640
data_agm004612640
_cell_length_a     4.50200
_cell_length_b     9.27521
_cell_length_c     10.20862
_cell_angle_alpha  102.73224
_cell_angle_beta   102.73840
_cell_angle_gamma  90.00000
_cell_volume       405.03560
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.83094 0.65978 0.66188 1.00000
  Pr2 Pr 0.16906 0.34022 0.33812 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83593 0.16627 0.67185 1.00000
  Pu3 Pu 0.16407 0.83373 0.32815 1.00000
  Te1 Te 0.32510 0.91351 0.65021 1.00000
  Te2 Te 0.66464 0.59000 0.32928 1.00000
  Te3 Te 0.67490 0.08649 0.34979 1.00000
  Te4 Te 0.00172 0.27251 0.00343 1.00000
  Te5 Te 0.99828 0.72749 0.99657 1.00000
  Te6 Te 0.33536 0.41000 0.67072 1.00000
Get direct link